OXIREC · Modelling of Oxide Interfacial Reconstruction
Horizon 2020 — Marie Skłodowska-Curie Actions
- Duration
- 2018-07-01 → 2020-06-30
- EU contribution
- €170,122
- Participants
- 1
- Scheme
- MSCA-IF
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Results in brief
Modelling of Oxide Interfacial Reconstruction
Just like bulk matter shows properties different from its constituents, so are interfaces different from its bulk ends. Over the last decade, novel emerging phenomena have been found arising from interactions in interface reconstruction. However, while theoretical prediction of bulk properties has developed enormously over the last few years, the theoretical understanding of interface reconstruction is still in its infancy. The OXIREC project is devoted to the development of robust methodology for ab initio prediction of interfacial structure through implementation of advanced sampling algorithms to treat extended searching dimensions characteristic for interfaces. The particular strength of the methodology developed in this project is that it allows to make statistical assumption towards structural reconstruction of interfaces -- much broader than consideration of ideal contacts. This approach provides systematic description of the effect of defects on interfacial systems properties, i.e. defects population, interfacial reconstruction, defects formation and stabilisation mechanisms. The project extends our fundamental understanding of the relation between interfaces and the physical properties of materials. The outcome of this project is transferable to a large variety of materials systems creating a high impact in fundamental sciences. The project has a great potential to contribute to advancing materials technologies and biomedical applications through insight into controlled processing. The scientific objectives for this project are: • Development of a robust and effective methodology for structure prediction of functional oxide interfaces. • Development and implementation of topological bias algorithm for effective treatment of searching dimensions space in complex interfaces. • Exploring and understanding the driving mechanisms of interfacial formation in complex oxide heterostructures.
Data: CORDIS, © European Union
Project objective
One of the most challenging problems in material science is establishing a relation between material’s properties and interfacial structure. The presence of interfaces may strongly affect the properties of most polycrystalline materials. Interfaces play a determining role in properties of functional oxide heterostructures – artificial materials that attracted an increased attention over the past decade due to the wide range of properties they exhibit. The ability to predict equilibrium atomistic structure of interfaces in multicomponent systems using theoretical methods would provide a better understanding of the relation of interfaces to the physical properties of materials.The OXIREC project aims to develop a robust and efficient methodology for theoretical prediction of structural reconstruction at complex oxide interfaces. The project addresses an insight into the principles of interfacial reconstruction in several technologically important heterostructures.The outcome of the project will provide a great fundamental impact opening pathways for prediction various systems with desired properties, as well as a practical impact for oxide industry and manufacturing technologies.
Original text from CORDIS.
Participants
- ASOCIACION CENTRO DE INVESTIGACION COOPERATIVA EN NANOCIENCIAS CIC NANOGUNE · San SebastianCoordinatorSpain
Links
Data: CORDIS, © European Union